CID 3069843

6-chloro-2-thioxobenz(cd)indole-1(2h)-acetic acid

Structural Information

Molecular Formula
C13H8ClNO2S
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=S)N3CC(=O)O)Cl
InChI
InChI=1S/C13H8ClNO2S/c14-9-4-5-10-12-7(9)2-1-3-8(12)13(18)15(10)6-11(16)17/h1-5H,6H2,(H,16,17)
InChIKey
YRBIOHUPBLFLQG-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-sulfanylidenebenzo[cd]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.99643 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.003706 158.3
[M+Na]+ 299.985648 170.0
[M-H]- 275.989154 161.4
[M+NH4]+ 295.030253 178.7
[M+K]+ 315.959588 163.6
[M+H-H2O]+ 259.993690 154.3
[M+HCOO]- 321.994631 168.0
[M+CH3COO]- 336.010281 170.7
[M+Na-2H]- 297.971096 160.2
[M]+ 276.99588142 164.3
[M]- 276.99697858 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe